Molecule card · MolClass #155727
CC1(C)C(C(Cl)Cl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl
CC1(C)C(C(Cl)Cl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 155727
- InChIKey
- HRBUJQUHXGOSQW-UHFFFAOYSA-N
- Canonical SMILES
- ClC(Cl)C1C2(Cl)C(Cl)C(Cl)C(Cl)(C2(Cl)Cl)C1(C)C
- Standard InChI
- InChI=1S/C10H10Cl8/c1-7(2)3(6(13)14)8(15)4(11)5(12)9(7,16)10(8,17)18/h3-6H,1-2H3
- Stored Murcko scaffold
- C1CC2CCC1C2
Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00085#72
- LOPAC 00207#771
- 154159-06-5#2420
- 8001-35-2#3521
- 66860-80-8#3762
- 51775-36-1#4575
- 2371-42-8#5936
- 507-70-0#6174
- 142534-71-2#6282
- 464-43-7#7869
- 2371-42-8#8036
- 51775-36-1#8668
- ZINC03845981#23831
- 26659891#27693
- 26669516#29859
- 846966#33154
- 17407894#35182
- 14740839#46860
- 17512274#50470
- 857688#52416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 1
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 413.81 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 5.91
- CDK 2.12 · 2026-11-01
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 96.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 95.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 91.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 98.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.3%
- Applicability domain
- In domain
- Scaffold similarity
- 98.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.9%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.